Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
---|---|
BeF2 | Beryllium fluoride |
BeF | Beryllium monofluoride |
semi-empirical | AM1 | 2 0.107 |
---|---|---|
PM3 | 1 0.002 | |
PM6 | 2 0.026 | |
composite | G2 | 2 0.020 |
G3 | 2 0.020 | |
G3B3 | 2 0.015 | |
G3MP2 | 1 0.003 | |
G4 | 2 0.022 | |
CBS-Q | 2 0.020 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2 0.068 | 2 0.019 | 2 0.019 | 2 0.034 | 2 0.021 | 2 0.021 | 2 0.019 | 2 0.021 | 2 0.021 | 2 0.028 | 1 0.009 | 2 0.026 | 2 0.027 | 2 0.025 | 2 0.028 | 1 0.006 | 2 0.027 | 2 0.028 | 2 0.027 |
ROHF | 1 0.015 | 1 0.015 | 1 0.003 | 1 0.003 | 1 0.012 | 1 0.003 | 1 0.038 | 1 0.005 | ||||||||||||
density functional | LSDA | 2 0.044 | 2 0.018 | 2 0.018 | 2 0.029 | 2 0.019 | 2 0.019 | 2 0.016 | 2 0.017 | 2 0.017 | 2 0.027 | 1 0.023 | 2 0.024 | 2 0.019 | 2 0.020 | 1 0.028 | ||||
BLYP | 2 0.030 | 2 0.019 | 2 0.019 | 2 0.038 | 2 0.013 | 2 0.015 | 2 0.024 | 2 0.016 | 2 0.016 | 2 0.017 | 1 0.005 | 2 0.034 | 1 0.010 | 1 0.047 | ||||||
B1B95 | 2 0.045 | 2 0.019 | 2 0.019 | 2 0.034 | 2 0.016 | 2 0.016 | 2 0.018 | 2 0.017 | 2 0.017 | 2 0.023 | 1 0.020 | 2 0.030 | 1 0.024 | 1 0.001 | 1 0.024 | |||||
B3LYP | 2 0.044 | 2 0.018 | 2 0.018 | 2 0.033 | 2 0.015 | 2 0.015 | 2 0.018 | 2 0.015 | 2 0.015 | 2 0.022 | 1 0.003 | 2 0.025 | 2 0.028 | 2 0.015 | 1 0.024 | 1 0.002 | 2 0.016 | 2 0.017 | ||
B3LYPultrafine | 2 0.015 | 1 0.005 | 1 0.021 | 1 0.002 | 2 0.015 | |||||||||||||||
B3PW91 | 2 0.042 | 2 0.018 | 2 0.018 | 2 0.035 | 2 0.015 | 2 0.015 | 2 0.018 | 2 0.015 | 2 0.015 | 2 0.021 | 1 0.018 | 2 0.030 | 2 0.018 | 1 0.038 | ||||||
mPW1PW91 | 2 0.046 | 2 0.018 | 2 0.018 | 2 0.034 | 2 0.016 | 2 0.016 | 2 0.017 | 2 0.016 | 2 0.016 | 2 0.022 | 1 0.020 | 1 0.006 | 1 0.023 | 2 0.026 | 1 0.024 | |||||
M06-2X | 1 0.056 | 1 0.021 | 2 0.018 | 1 0.003 | 2 0.017 | 1 0.023 | 1 0.015 | 1 0.022 | 1 0.022 | 1 0.032 | 2 0.021 | 1 0.022 | 1 0.003 | 1 0.026 | 1 0.001 | 1 0.027 | ||||
PBEPBE | 2 0.030 | 2 0.020 | 1 0.008 | 1 0.008 | 2 0.015 | 2 0.015 | 2 0.023 | 2 0.016 | 2 0.016 | 2 0.017 | 1 0.013 | 1 0.008 | 2 0.036 | 2 0.013 | 1 0.012 | 1 0.012 | ||||
PBEPBEultrafine | 2 0.015 | 1 0.014 | 1 0.012 | 1 0.012 | 1 0.012 | |||||||||||||||
PBE1PBE | 1 0.050 | 1 0.017 | 1 0.017 | 1 0.000 | 2 0.016 | 1 0.020 | 1 0.012 | 1 0.020 | 1 0.020 | 1 0.031 | 1 0.020 | 1 0.006 | 1 0.024 | 1 0.002 | 1 0.024 | |||||
HSEh1PBE | 1 0.050 | 2 0.018 | 1 0.017 | 1 0.000 | 2 0.016 | 1 0.020 | 2 0.017 | 1 0.019 | 1 0.019 | 1 0.031 | 1 0.020 | 1 0.006 | 2 0.017 | 1 0.002 | 1 0.024 | |||||
TPSSh | 2 0.014 | 2 0.015 | 2 0.018 | 2 0.014 | ||||||||||||||||
wB97X-D | 2 0.019 | 2 0.014 | 2 0.016 | 2 0.015 | 2 0.020 | 2 0.016 | 2 0.015 | 2 0.015 | ||||||||||||
B97D3 | 2 0.022 | 2 0.016 | 2 0.019 | 2 0.015 | 2 0.013 | 2 0.030 | 2 0.013 | 2 0.017 | 2 0.017 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2 0.057 | 2 0.018 | 2 0.018 | 2 0.045 | 2 0.014 | 2 0.016 | 2 0.026 | 2 0.014 | 2 0.015 | 2 0.016 | 2 0.028 | 2 0.039 | 2 0.014 | 2 0.014 | 2 0.041 | 2 0.015 | 2 0.014 | ||
MP2=FULL | 2 0.054 | 2 0.018 | 1 0.013 | 1 0.014 | 2 0.015 | 2 0.015 | 2 0.023 | 2 0.015 | 2 0.015 | 1 0.031 | 1 0.012 | 1 0.017 | 1 0.018 | 2 0.017 | 2 0.036 | 1 0.022 | 1 0.024 | |||
MP3 | 2 0.015 | 2 0.014 | ||||||||||||||||||
MP3=FULL | 2 0.016 | 2 0.016 | ||||||||||||||||||
MP4 | 1 0.010 | 2 0.016 | 1 0.019 | 1 0.012 | 1 0.010 | 1 0.019 | 2 0.014 | 1 0.022 | 1 0.012 | |||||||||||
MP4=FULL | 1 0.010 | 1 0.013 | 1 0.013 | 1 0.019 | 1 0.019 | 1 0.017 | 1 0.022 | |||||||||||||
B2PLYP | 1 0.011 | 1 0.026 | 1 0.012 | 1 0.006 | ||||||||||||||||
B2PLYP=FULL | 1 0.018 | 1 0.012 | 1 0.022 | |||||||||||||||||
B2PLYP=FULLultrafine | 2 0.015 | 2 0.031 | 2 0.016 | 2 0.016 | ||||||||||||||||
Configuration interaction | CID | 1 0.016 | 1 0.016 | 1 0.009 | 2 0.016 | 2 0.017 | ||||||||||||||
CISD | 1 0.015 | 1 0.015 | 1 0.010 | 2 0.016 | 1 0.022 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2 0.019 | 1 0.012 | 1 0.015 | 2 0.016 | 1 0.012 | 2 0.024 | 2 0.015 | 2 0.015 | 1 0.024 | 1 0.015 | 2 0.038 | 2 0.015 | 1 0.016 | 1 0.018 | |||||
QCISD(T) | 2 0.016 | 1 0.017 | 1 0.013 | 1 0.017 | 1 0.017 | 1 0.018 | 1 0.016 | |||||||||||||
Coupled Cluster | CCD | 1 0.015 | 1 0.015 | 1 0.012 | 2 0.015 | 1 0.014 | 1 0.005 | 2 0.016 | 1 0.018 | 1 0.026 | 1 0.017 | 1 0.013 | 1 0.022 | 1 0.013 | 1 0.021 | |||||
CCSD | 2 0.015 | 1 0.014 | 1 0.016 | 1 0.015 | 1 0.020 | 1 0.015 | 1 0.020 | |||||||||||||
CCSD=FULL | 1 0.017 | 1 0.018 | 1 0.014 | 1 0.025 | 1 0.010 | 1 0.029 | ||||||||||||||
CCSD(T) | 2 0.016 | 1 0.019 | 1 0.016 | 1 0.008 | 1 0.013 | 2 0.038 | 2 0.015 | 2 0.039 | 2 0.015 | |||||||||||
CCSD(T)=FULL | 1 0.016 | 1 0.015 | 1 0.016 | 1 0.022 | 1 0.013 | 1 0.026 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2 0.052 | 2 0.017 | 2 0.021 | 2 0.026 | 2 0.054 | 2 0.025 | 2 0.022 | ||
density functional | B1B95 | 1 0.074 | 1 0.023 | |||||||
B3LYP | 2 0.057 | 2 0.019 | 2 0.028 | 2 0.016 | 2 0.056 | 2 0.029 | 2 0.015 | |||
PBEPBE | 2 0.014 | |||||||||
Moller Plesset perturbation | MP2 | 2 0.076 | 2 0.027 | 2 0.041 | 2 0.015 | 2 0.074 | 2 0.048 | 2 0.014 |